3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
17 17 0 0 0 0 0 0 0999 V2000
-2.3976 -0.7381 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3977 -0.7378 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7713 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 -0.0738 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -0.0737 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 -2.2662 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 1.3211 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 1.3213 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 2.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5057 -2.6482 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 -2.6940 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5014 -2.6485 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1455 1.8705 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1413 1.8778 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 3.1047 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2647 -1.6984 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1231 -0.0900 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 16 1 0 0 0 0
2 5 1 0 0 0 0
2 17 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-methylbenzene-1,3-diol
4.2 InChI
InChI=1S/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H3
4.3 InChIKey
ZTMADXFOCUXMJE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC=C1O)O
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)